Pinned Repositories
MagPy
pycc
PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
ugacc
PSI4 plugin for testing simple CC codes based on unitary-group formulation.
apyib
A complex Hartree-Fock code for calculating AATs.
ccambit
PSI4 Plugin to Test CC Implementation Using Ambit Tensor Library
fvno
Frozen Virtual Natural Orbitals
ProgrammingProjects
C++ Programming Tutorial in Chemistry
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
pycc
PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
vcd
lothian's Repositories
lothian/ccambit
PSI4 Plugin to Test CC Implementation Using Ambit Tensor Library
lothian/ProgrammingProjects
C++ Programming Tutorial in Chemistry
lothian/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
lothian/pycc
PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
lothian/PyMC
Test Bed for QMC Algorithms
lothian/apyib
A complex Hartree-Fock code for calculating AATs.
lothian/CCReorganization
lothian/cctransort
PSI4 plugin to test new merged integral transformation and sorting for coupled cluster codes.
lothian/vcd
lothian/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
lothian/EinsumsInCpp
Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.
lothian/GQCP
The Ghent Quantum Chemistry Package for electronic structure calculations
lothian/lml
Learning Machine Learning
lothian/Mixed-precision-CCSD
Modified CCSD python code with mixed-precision
lothian/molssi-branding-guidelines
General guidelines for using MolSSI logo, colors, and fonts.
lothian/ODE
Integrators for differential equations (work in progress)
lothian/psi3
Psi3 source code.
lothian/psi4_gamess_efp
Simple PSI4 Plugin for Grabbing GAMESS MOs
lothian/psi4numpy
Combining Psi4 and Numpy for education and development.
lothian/psicode-hugo-website
Psi4 user website psicode.org (was https://admiring-tesla-08529a.netlify.com/)
lothian/QCArchive-WIREs-Paper
lothian/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
lothian/roa
Tools to work with psi4 for vibrational Raman optical activity
lothian/sympy
A computer algebra system written in pure Python
lothian/test-psi4-map
Testing PSI4 mapping
lothian/ugamp
Unitary-Group Closed-Shell Møller-Plesset Code
lothian/uhfno
PSI4 plugin to compute UHF natural orbitals.
lothian/vpython-jupyter
lothian/xtensor
C++ tensors with broadcasting and lazy computing
lothian/xtensor-blas
BLAS extension to xtensor